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port triclinic region vs box check from fix gcmc to fix widom

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This commit is contained in:
Axel Kohlmeyer
2023-01-31 09:08:58 -05:00
parent daf23068df
commit 6b44d93eac
2 changed files with 13 additions and 7 deletions
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5
src/MC/fix_gcmc.cpp
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@ -142,13 +142,12 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
(region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
(region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
error->all(FLERR,"Fix gcmc region extends outside simulation box");
error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
} else {
if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
(region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
(region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
error->all(FLERR,"Fix gcmc region extends outside simulation box");
error->all(FLERR,"Fix gcmc region {} extends outside simulation box", region->id);
}
// estimate region volume using MC trials

15
src/MC/fix_widom.cpp
View File

@ -111,10 +111,17 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
region_zlo = region->extent_zlo;
region_zhi = region->extent_zhi;
if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||
region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
if (triclinic) {
if ((region_xlo < domain->boxlo_bound[0]) || (region_xhi > domain->boxhi_bound[0]) ||
(region_ylo < domain->boxlo_bound[1]) || (region_yhi > domain->boxhi_bound[1]) ||
(region_zlo < domain->boxlo_bound[2]) || (region_zhi > domain->boxhi_bound[2]))
error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
} else {
if ((region_xlo < domain->boxlo[0]) || (region_xhi > domain->boxhi[0]) ||
(region_ylo < domain->boxlo[1]) || (region_yhi > domain->boxhi[1]) ||
(region_zlo < domain->boxlo[2]) || (region_zhi > domain->boxhi[2]))
error->all(FLERR,"Fix widom region {} extends outside simulation box", region->id);
}
// estimate region volume using MC trials